N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C20H23N5OS — CID 4277025

IUPACN-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nn2c1C
InChIInChI=1S/C20H23N5OS/c1-6-7-17-14(4)21-19-23-20(24-25(19)15(17)5)27-11-18(26)22-16-9-8-12(2)13(3)10-16/h6,8-10H,1,7,11H2,2-5H3,(H,22,26)
InChIKeyFZOYIXWVPZAVOR-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.82
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4277025) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4277025
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nn2c1C
InChIInChI=1S/C20H23N5OS/c1-6-7-17-14(4)21-19-23-20(24-25(19)15(17)5)27-11-18(26)22-16-9-8-12(2)13(3)10-16/h6,8-10H,1,7,11H2,2-5H3,(H,22,26)
InChIKeyFZOYIXWVPZAVOR-UHFFFAOYSA-N
XLogP3.82
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 4277025) is N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nn2c1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is FZOYIXWVPZAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-6-7-17-14(4)21-19-23-20(24-25(19)15(17)5)27-11-18(26)22-16-9-8-12(2)13(3)10-16/h6,8-10H,1,7,11H2,2-5H3,(H,22,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 381.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4277025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).